N-[3-(3-amino-6,6-difluoro-5-methyl-1,3-oxazepan-5-yl)-4-fluorophenyl]-3-chloropyridine-2-carboxamide

C18H18ClF3N4O2 — CID 71293158

IUPACN-[3-(3-amino-6,6-difluoro-5-methyl-1,3-oxazepan-5-yl)-4-fluorophenyl]-3-chloropyridine-2-carboxamide
SMILESCC1(c2cc(NC(=O)c3ncccc3Cl)ccc2F)CN(N)COCC1(F)F
InChIInChI=1S/C18H18ClF3N4O2/c1-17(8-26(23)10-28-9-18(17,21)22)12-7-11(4-5-14(12)20)25-16(27)15-13(19)3-2-6-24-15/h2-7H,8-10,23H2,1H3,(H,25,27)
InChIKeyKSHHGQJKMXHCBO-UHFFFAOYSA-N
MW414.82 g/mol
LogP3.18
Rot. Bonds3

About N-[3-(3-amino-6,6-difluoro-5-methyl-1,3-oxazepan-5-yl)-4-fluorophenyl]-3-chloropyridine-2-carboxamide

N-[3-(3-amino-6,6-difluoro-5-methyl-1,3-oxazepan-5-yl)-4-fluorophenyl]-3-chloropyridine-2-carboxamide (PubChem CID 71293158) has the molecular formula C18H18ClF3N4O2 and a molecular weight of 414.82 g/mol. Its IUPAC name is N-[3-(3-amino-6,6-difluoro-5-methyl-1,3-oxazepan-5-yl)-4-fluorophenyl]-3-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-amino-6,6-difluoro-5-methyl-1,3-oxazepan-5-yl)-4-fluorophenyl]-3-chloropyridine-2-carboxamide
PubChem CID71293158
Molecular FormulaC18H18ClF3N4O2
Molecular Weight414.82 g/mol
Exact Mass414.11
IUPAC NameN-[3-(3-amino-6,6-difluoro-5-methyl-1,3-oxazepan-5-yl)-4-fluorophenyl]-3-chloropyridine-2-carboxamide
SMILESCC1(c2cc(NC(=O)c3ncccc3Cl)ccc2F)CN(N)COCC1(F)F
InChIInChI=1S/C18H18ClF3N4O2/c1-17(8-26(23)10-28-9-18(17,21)22)12-7-11(4-5-14(12)20)25-16(27)15-13(19)3-2-6-24-15/h2-7H,8-10,23H2,1H3,(H,25,27)
InChIKeyKSHHGQJKMXHCBO-UHFFFAOYSA-N
XLogP3.18
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-3-chloropyridine-2-carboxamide
CID 53241711
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 54577144
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide;formic acid
CID 54577143
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
CID 87410791
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-4-chloro-1-methylpyrazole-3-carboxamide;formic acid
CID 54577147
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide
CID 53241934
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1,3-oxazole-4-carboxamide
CID 53241006
N-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-3-chloropyridine-2-carboxamide
CID 71271537
N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 54576280
N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-3,5-dichloropyrazine-2-carboxamide
CID 57480381
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-fluoro-3-methylpyridine-2-carboxamide
CID 162589759
3-chloro-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 118113315

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-6,6-difluoro-5-methyl-1,3-oxazepan-5-yl)-4-fluorophenyl]-3-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-(3-amino-6,6-difluoro-5-methyl-1,3-oxazepan-5-yl)-4-fluorophenyl]-3-chloropyridine-2-carboxamide (CID 71293158) is N-[3-(3-amino-6,6-difluoro-5-methyl-1,3-oxazepan-5-yl)-4-fluorophenyl]-3-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-(3-amino-6,6-difluoro-5-methyl-1,3-oxazepan-5-yl)-4-fluorophenyl]-3-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-(3-amino-6,6-difluoro-5-methyl-1,3-oxazepan-5-yl)-4-fluorophenyl]-3-chloropyridine-2-carboxamide is CC1(c2cc(NC(=O)c3ncccc3Cl)ccc2F)CN(N)COCC1(F)F.
What is the InChIKey of N-[3-(3-amino-6,6-difluoro-5-methyl-1,3-oxazepan-5-yl)-4-fluorophenyl]-3-chloropyridine-2-carboxamide?
The InChIKey is KSHHGQJKMXHCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O2/c1-17(8-26(23)10-28-9-18(17,21)22)12-7-11(4-5-14(12)20)25-16(27)15-13(19)3-2-6-24-15/h2-7H,8-10,23H2,1H3,(H,25,27).
What are the key properties of N-[3-(3-amino-6,6-difluoro-5-methyl-1,3-oxazepan-5-yl)-4-fluorophenyl]-3-chloropyridine-2-carboxamide?
N-[3-(3-amino-6,6-difluoro-5-methyl-1,3-oxazepan-5-yl)-4-fluorophenyl]-3-chloropyridine-2-carboxamide has a molecular weight of 414.82 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-6,6-difluoro-5-methyl-1,3-oxazepan-5-yl)-4-fluorophenyl]-3-chloropyridine-2-carboxamide is sourced from PubChem (CID 71293158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).